6NJI

Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	124.040, 85.660, 83.450
Unit cell angles	90.00, 110.41, 90.00

Refinement procedure

Resolution	42.870 - 2.450
R-factor	0.187
Rwork	0.184
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.534
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.510
High resolution limit [Å]	2.450	2.450
Rmerge	0.046	0.504
Number of reflections	29617	2177
<I/σ(I)>	20.27	2.5
Completeness [%]	97.9	99
Redundancy	3.3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.14	289	5.0MG/ML VCID7620 + 0.5MM T-049 1MM DTT, 0.1MM ZNCL2, 0.1MM MGCL2 (BATCH 1214023) AGAINST OPTIMIZATION MATRIX BASED ON CONDITION MORPHEUS C8, 47.47%V/V OF 2X MORPHEUS-PPT4 (FINAL = 11.8% W/V PEG1,000 , 11.8% W/V PEG3,350 , 11.8% W/V MPD), 0.03M NPS (SODIUM NITRATE, DISODIUM HYDROGEN PHOSPHATE, AMMONIUM SULFATE), 0.1M HEPES PH 7.14, CRYO-PROTECTED - DIRECT (ZQV4-6); TRAY ID 236552B5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K